[(Z)-4,5-dicyanopent-4-enyl] acetate

C9H10N2O2 — CID 101471670

IUPAC[(Z)-4,5-dicyanopent-4-enyl] acetate
SMILESCC(=O)OCCC/C(C#N)=C/C#N
InChIInChI=1S/C9H10N2O2/c1-8(12)13-6-2-3-9(7-11)4-5-10/h4H,2-3,6H2,1H3/b9-4-
InChIKeyXULRJSSFHSGWRI-WTKPLQERSA-N
MW178.19 g/mol
LogP1.30
Rot. Bonds4

About [(Z)-4,5-dicyanopent-4-enyl] acetate

[(Z)-4,5-dicyanopent-4-enyl] acetate (PubChem CID 101471670) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is [(Z)-4,5-dicyanopent-4-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4,5-dicyanopent-4-enyl] acetate
PubChem CID101471670
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name[(Z)-4,5-dicyanopent-4-enyl] acetate
SMILESCC(=O)OCCC/C(C#N)=C/C#N
InChIInChI=1S/C9H10N2O2/c1-8(12)13-6-2-3-9(7-11)4-5-10/h4H,2-3,6H2,1H3/b9-4-
InChIKeyXULRJSSFHSGWRI-WTKPLQERSA-N
XLogP1.30
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
CID 10976425
3-thiocyanatopropyl acetate
CID 10820856
11-acetyloxyundecyl acetate
CID 87784419
12-thiocyanatododecyl acetate
CID 129069437
9-thiocyanatononyl acetate
CID 129069422
copper;4-hydroxybutyl acetate
CID 174883849
2-cyanoethyl acetate;ethane
CID 145130643
CID 162323537
CID 162323537
5-acetyloxypentanoic acid
CID 12642003
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366
sodium methanidyl 4-acetyloxybutanoate
CID 154424751
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539

Frequently Asked Questions

What is the IUPAC name of [(Z)-4,5-dicyanopent-4-enyl] acetate?
The IUPAC name of [(Z)-4,5-dicyanopent-4-enyl] acetate (CID 101471670) is [(Z)-4,5-dicyanopent-4-enyl] acetate.
What is the SMILES notation for [(Z)-4,5-dicyanopent-4-enyl] acetate?
The canonical SMILES for [(Z)-4,5-dicyanopent-4-enyl] acetate is CC(=O)OCCC/C(C#N)=C/C#N.
What is the InChIKey of [(Z)-4,5-dicyanopent-4-enyl] acetate?
The InChIKey is XULRJSSFHSGWRI-WTKPLQERSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-8(12)13-6-2-3-9(7-11)4-5-10/h4H,2-3,6H2,1H3/b9-4-.
What are the key properties of [(Z)-4,5-dicyanopent-4-enyl] acetate?
[(Z)-4,5-dicyanopent-4-enyl] acetate has a molecular weight of 178.19 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4,5-dicyanopent-4-enyl] acetate is sourced from PubChem (CID 101471670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).